ChemSpider 2D Image | N-(4-Methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine | C25H23N5O3

N-(4-Methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine

  • Molecular FormulaC25H23N5O3
  • Average mass441.482 Da
  • Monoisotopic mass441.180084 Da
  • ChemSpider ID4924581

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Phthalazinamine, N-(4-methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]- [ACD/Index Name]
N-(4-Méthylphényl)-4-[4-(4-morpholinyl)-3-nitrophényl]-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamin [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine [ACD/IUPAC Name]
[4-(4-Morpholin-4-yl-3-nitro-phenyl)-phthalazin-1-yl]-p-tolyl-amine
[4-(4-morpholino-3-nitro-phenyl)phthalazin-1-yl]-(p-tolyl)amine
799786-13-3 [RN]
N-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
N-(4-methylphenyl)-4-[4-(morpholin-4-yl)-3-nitrophenyl]phthalazin-1-amine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000591749 [DBID]
SMR000218805 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 697.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.4±31.5 °C
    Index of Refraction: 1.692
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2092.41
    ACD/KOC (pH 5.5): 7620.30
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2801.21
    ACD/KOC (pH 7.4): 10201.66
    Polar Surface Area: 96 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 332.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-015  (Modified Grain method)
    Subcooled liquid VP: 1.81E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02534
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79279 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.020E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -14.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4994
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5807  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6277  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8192
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8895
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.41E-010 Pa (1.81E-012 mm Hg)
  Log Koa (Koawin est  ): 19.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  2.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.6173 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.776 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.978E+005
      Log Koc:  5.296 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.297 (BCF = 1981)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.828E+013  hours   (1.178E+012 days)
    Half-Life from Model Lake : 3.085E+014  hours   (1.285E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.06e-005       0.893        1000       
   Water     2.57            4.32e+003    1000       
   Soil      78.5            8.64e+003    1000       
   Sediment  18.9            3.89e+004    0          
     Persistence Time: 9.95e+003 hr

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